General Information of the Compound
| Compound ID |
CP0504133
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| Compound Name |
1-{4-[5-[(Benzyl-methyl-amino)-methyl]-1-(2,6-difluoro-benzyl)-2,4-dioxo-3-phenyl-1,2,3,4-tetrahydro-thieno[2,3-d]pyrimidin-6-yl]-phenyl}-3-hydroxy-urea; HCL.H2O
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| Structure |
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| Formula |
C35H29F2N5O4S
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| Molecular Weight |
653.711
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| Canonical SMILES |
CN(Cc1c(sc2n(Cc3c(F)cccc3F)c(=O)n(-c3ccccc3)c(=O)c12)-c1ccc(NC(=O)NO)cc1)Cc1ccccc1
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| InChI |
InChI=1S/C35H29F2N5O4S/c1-40(19-22-9-4-2-5-10-22)20-27-30-32(43)42(25-11-6-3-7-12-25)35(45)41(21-26-28(36)13-8-14-29(26)37)33(30)47-31(27)23-15-17-24(18-16-23)38-34(44)39-46/h2-18,46H,19-21H2,1H3,(H2,38,39,44)
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| InChIKey |
NOTUERNGVKFNTG-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound